3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole

C13H15NO2 — CID 11806132

IUPAC3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole
SMILESCOc1ccc(OC)c(Cc2cc[nH]c2)c1
InChIInChI=1S/C13H15NO2/c1-15-12-3-4-13(16-2)11(8-12)7-10-5-6-14-9-10/h3-6,8-9,14H,7H2,1-2H3
InChIKeyLBOVYNKKEJSPNA-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.62
Rot. Bonds4

About 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole

3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole (PubChem CID 11806132) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole
PubChem CID11806132
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole
SMILESCOc1ccc(OC)c(Cc2cc[nH]c2)c1
InChIInChI=1S/C13H15NO2/c1-15-12-3-4-13(16-2)11(8-12)7-10-5-6-14-9-10/h3-6,8-9,14H,7H2,1-2H3
InChIKeyLBOVYNKKEJSPNA-UHFFFAOYSA-N
XLogP2.62
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole (CID 11806132) is 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole is COc1ccc(OC)c(Cc2cc[nH]c2)c1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole?
The InChIKey is LBOVYNKKEJSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-15-12-3-4-13(16-2)11(8-12)7-10-5-6-14-9-10/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole?
3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole has a molecular weight of 217.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methyl]-1H-pyrrole is sourced from PubChem (CID 11806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).